MMsINC Database Search


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MMsINC code: MMs02045809

Type: Ionized
Formula: C₂₀H₂₀NO₄+

SMILES:

O1c2c(C=C(c3ccccc3)C1=O)ccc(O)c2C[NH+]1CCOCC1

InChI:

InChI=1/C20H19NO4/c22-18-7-6-15-12-16(14-4-2-1-3-5-14)20(23)25-19(15)17(18)13-21-8-10-24-11-9-21/h1-7,12,22H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9345 kcal/mol

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -4.32508	SlogP: 1.5333	Reactive groups: 0

Topological Properties
Globularity: 0.0654445	Sterimol/B1: 3.51846	Sterimol/B2: 3.72214	Sterimol/B3: 3.97385
Sterimol/B4: 6.06231	Sterimol/L: 17.9129

Surface and Volume Properties
Accessible surface: 580.679	Positive charged surface: 402.525	Negative charged surface: 178.154	Volume: 325.625
Hydrophobic surface: 473.295	Hydrophilic surface: 107.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02045808
IFLAB-ZINC04353857